4-methyl-3-(3-methylbut-1-en-2-ylsulfanyl)benzoic acid

C13H16O2S — CID 155722455

IUPAC4-methyl-3-(3-methylbut-1-en-2-ylsulfanyl)benzoic acid
SMILESC=C(Sc1cc(C(=O)O)ccc1C)C(C)C
InChIInChI=1S/C13H16O2S/c1-8(2)10(4)16-12-7-11(13(14)15)6-5-9(12)3/h5-8H,4H2,1-3H3,(H,14,15)
InChIKeyODOUYAQIQWBXMI-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.96
Rot. Bonds4

About 4-methyl-3-(3-methylbut-1-en-2-ylsulfanyl)benzoic acid

4-methyl-3-(3-methylbut-1-en-2-ylsulfanyl)benzoic acid (PubChem CID 155722455) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-methyl-3-(3-methylbut-1-en-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(3-methylbut-1-en-2-ylsulfanyl)benzoic acid
PubChem CID155722455
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name4-methyl-3-(3-methylbut-1-en-2-ylsulfanyl)benzoic acid
SMILESC=C(Sc1cc(C(=O)O)ccc1C)C(C)C
InChIInChI=1S/C13H16O2S/c1-8(2)10(4)16-12-7-11(13(14)15)6-5-9(12)3/h5-8H,4H2,1-3H3,(H,14,15)
InChIKeyODOUYAQIQWBXMI-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 23530580
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4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid
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3-(2-hydroxypropan-2-yl)-4-methylbenzoic acid
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3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
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4-[(2R)-2-aminopropyl]-3-methylbenzoic acid
CID 91048329
4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid
CID 163975260
4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 174180010
4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid
CID 75416580
3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid
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CID 43727455

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methylbut-1-en-2-ylsulfanyl)benzoic acid?
The IUPAC name of 4-methyl-3-(3-methylbut-1-en-2-ylsulfanyl)benzoic acid (CID 155722455) is 4-methyl-3-(3-methylbut-1-en-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(3-methylbut-1-en-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 4-methyl-3-(3-methylbut-1-en-2-ylsulfanyl)benzoic acid is C=C(Sc1cc(C(=O)O)ccc1C)C(C)C.
What is the InChIKey of 4-methyl-3-(3-methylbut-1-en-2-ylsulfanyl)benzoic acid?
The InChIKey is ODOUYAQIQWBXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-8(2)10(4)16-12-7-11(13(14)15)6-5-9(12)3/h5-8H,4H2,1-3H3,(H,14,15).
What are the key properties of 4-methyl-3-(3-methylbut-1-en-2-ylsulfanyl)benzoic acid?
4-methyl-3-(3-methylbut-1-en-2-ylsulfanyl)benzoic acid has a molecular weight of 236.34 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methylbut-1-en-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 155722455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).